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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2ClCH2OH (2-Chloroethanol)
1A' CS
1910171554
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 INChIKey=SZIFAVKTNFCBPC-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9838 |
-0.5565 |
0.0000 |
|
-1.0105 |
0.5063 |
0.0000 |
| C2 |
0.0000 |
0.6066 |
0.0000 |
|
0.0305 |
-0.6058 |
0.0000 |
| Cl3 |
-1.7017 |
0.0009 |
0.0000 |
|
1.6996 |
0.0848 |
0.0000 |
| O4 |
2.2791 |
0.0363 |
0.0000 |
|
-2.2744 |
-0.1510 |
0.0000 |
| H5 |
0.8004 |
-1.1909 |
0.9005 |
|
-0.8593 |
1.1491 |
0.9005 |
| H6 |
0.8004 |
-1.1909 |
-0.9005 |
|
-0.8593 |
1.1491 |
-0.9005 |
| H7 |
0.1326 |
1.2348 |
0.9013 |
|
-0.0703 |
-1.2399 |
0.9013 |
| H8 |
0.1326 |
1.2348 |
-0.9013 |
|
-0.0703 |
-1.2399 |
-0.9013 |
| H9 |
2.9270 |
-0.6937 |
0.0000 |
|
-2.9582 |
0.5455 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5234 |
2.7427 |
1.4246 |
1.1167 |
1.1167 |
2.1784 |
2.1784 |
1.9481 |
| C2 |
1.5234 |
| 1.8063 |
2.3494 |
2.1640 |
2.1640 |
1.1066 |
1.1066 |
3.2029 |
| Cl3 |
2.7427 |
1.8063 |
| 3.9810 |
2.9141 |
2.9141 |
2.3874 |
2.3874 |
4.6806 |
| O4 |
1.4246 |
2.3494 |
3.9810 |
| 2.1222 |
2.1222 |
2.6184 |
2.6184 |
0.9761 |
| H5 |
1.1167 |
2.1640 |
2.9141 |
2.1222 |
| 1.8010 |
2.5160 |
3.0946 |
2.3623 |
| H6 |
1.1167 |
2.1640 |
2.9141 |
2.1222 |
1.8010 |
| 3.0946 |
2.5160 |
2.3623 |
| H7 |
2.1784 |
1.1066 |
2.3874 |
2.6184 |
2.5160 |
3.0946 |
| 1.8025 |
3.5128 |
| H8 |
2.1784 |
1.1066 |
2.3874 |
2.6184 |
3.0946 |
2.5160 |
1.8025 |
| 3.5128 |
| H9 |
1.9481 |
3.2029 |
4.6806 |
0.9761 |
2.3623 |
2.3623 |
3.5128 |
3.5128 |
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Maximum atom distance is 4.6806Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.631 |
|
C2 |
C1 |
O4 |
105.633 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.857 |
|
C1 |
C2 |
H8 |
110.857 |
|
C1 |
O4 |
H9 |
106.997 |
|
C2 |
C1 |
H5 |
109.131 |
|
C2 |
C1 |
H6 |
109.131 |
|
Cl3 |
C2 |
H7 |
107.656 |
|
Cl3 |
C2 |
H8 |
107.656 |
|
O4 |
C1 |
H5 |
112.689 |
|
O4 |
C1 |
H6 |
112.689 |
|
H5 |
C1 |
H6 |
107.493 |
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H7 |
C2 |
H8 |
109.069 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.